REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3cir_1_D DATA FIRST_RESID 0 DATA SEQUENCE MINPNPKRSD EPVFWGLFGA GGMWSAIIAP VMILLVGILL PLGLFPGDAL DATA SEQUENCE SYERVLAFAQ SFIGRVFLFL MIVLPLWCGL HRMHHAMHDL KIHVPAGKWV DATA SEQUENCE FYGLAAILTV VTLIGVVTI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.299 176.300 -0.002 0.000 1.140 0 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 0 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 1 I N 2.429 122.997 120.570 -0.002 0.000 2.418 1 I HA 0.368 4.538 4.170 0.000 0.000 0.287 1 I C -0.622 175.494 176.117 -0.002 0.000 1.008 1 I CA -0.827 60.471 61.300 -0.003 0.000 1.104 1 I CB 1.541 39.538 38.000 -0.004 0.000 1.264 1 I HN 0.530 nan 8.210 nan 0.000 0.438 2 N N 8.600 127.299 118.700 -0.001 0.000 2.301 2 N HA -0.034 4.706 4.740 0.000 0.000 0.267 2 N C -1.400 174.110 175.510 -0.001 0.000 1.304 2 N CA -0.521 52.529 53.050 0.000 0.000 0.851 2 N CB 1.094 39.582 38.487 0.001 0.000 1.070 2 N HN 0.428 nan 8.380 nan 0.000 0.483 3 P HA -0.007 nan 4.420 nan 0.000 0.231 3 P C -0.229 177.071 177.300 -0.000 0.000 1.168 3 P CA 0.770 63.870 63.100 -0.000 0.000 0.779 3 P CB 0.370 32.070 31.700 0.000 0.000 0.844 4 N N 0.415 119.115 118.700 0.001 0.000 2.726 4 N HA 0.204 4.944 4.740 0.000 0.000 0.253 4 N C -2.675 172.837 175.510 0.003 0.000 1.530 4 N CA -1.941 51.110 53.050 0.002 0.000 0.772 4 N CB 0.516 39.004 38.487 0.003 0.000 1.220 4 N HN -0.090 nan 8.380 nan 0.000 0.508 5 P HA 0.038 nan 4.420 nan 0.000 0.270 5 P C -0.602 176.702 177.300 0.007 0.000 1.223 5 P CA -0.133 62.969 63.100 0.004 0.000 0.785 5 P CB 0.900 32.600 31.700 0.000 0.000 0.923 6 K N 2.601 123.007 120.400 0.011 0.000 2.363 6 K HA 0.047 4.367 4.320 0.000 0.000 0.289 6 K C 0.483 177.093 176.600 0.017 0.000 1.063 6 K CA -0.406 55.890 56.287 0.016 0.000 0.967 6 K CB 0.142 32.656 32.500 0.023 0.000 0.987 6 K HN 0.328 nan 8.250 nan 0.000 0.473 7 R N 3.398 123.906 120.500 0.014 0.000 2.480 7 R HA -0.043 4.297 4.340 0.000 0.000 0.303 7 R C -0.334 175.979 176.300 0.022 0.000 0.985 7 R CA 0.183 56.290 56.100 0.012 0.000 1.051 7 R CB 0.491 30.796 30.300 0.008 0.000 0.935 7 R HN 0.612 nan 8.270 nan 0.000 0.410 8 S N 1.360 117.074 115.700 0.024 0.000 2.632 8 S HA 0.051 4.521 4.470 0.000 0.000 0.267 8 S C 0.533 175.160 174.600 0.045 0.000 1.276 8 S CA -0.579 57.649 58.200 0.046 0.000 0.998 8 S CB 0.784 64.016 63.200 0.054 0.000 0.953 8 S HN 0.804 nan 8.310 nan 0.000 0.547 9 D N 0.757 121.202 120.400 0.075 0.000 2.379 9 D HA 0.041 4.681 4.640 0.000 0.000 0.208 9 D C 1.027 177.367 176.300 0.066 0.000 1.065 9 D CA -0.081 53.943 54.000 0.040 0.000 0.848 9 D CB -0.158 40.668 40.800 0.044 0.000 0.949 9 D HN 0.472 nan 8.370 nan 0.000 0.509 10 E N 1.600 121.907 120.200 0.178 0.000 2.164 10 E HA -0.181 4.169 4.350 0.000 0.000 0.206 10 E C -0.548 176.189 176.600 0.228 0.000 1.032 10 E CA 1.489 58.063 56.400 0.290 0.000 0.832 10 E CB -1.443 28.394 29.700 0.228 0.000 0.742 10 E HN 0.384 nan 8.360 nan 0.000 0.460 11 P HA -0.154 nan 4.420 nan 0.000 0.217 11 P C 1.867 179.234 177.300 0.113 0.000 1.151 11 P CA 1.118 64.321 63.100 0.171 0.000 0.849 11 P CB -0.133 31.617 31.700 0.084 0.000 0.787 12 V N -0.749 119.098 119.914 -0.111 0.000 2.233 12 V HA -0.240 3.880 4.120 0.000 0.000 0.247 12 V C 2.487 178.380 176.094 -0.336 0.000 1.050 12 V CA 2.065 64.161 62.300 -0.340 0.000 1.010 12 V CB -1.503 29.914 31.823 -0.677 0.000 0.637 12 V HN -0.082 nan 8.190 nan 0.000 0.444 13 F N -1.487 118.476 119.950 0.022 0.000 2.234 13 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 13 F C 2.107 177.955 175.800 0.081 0.000 1.087 13 F CA 1.251 59.284 58.000 0.056 0.000 1.340 13 F CB -0.861 38.250 39.000 0.184 0.000 1.031 13 F HN 0.270 nan 8.300 nan 0.000 0.500 14 W N 1.384 122.753 121.300 0.115 0.000 2.425 14 W HA 0.064 4.724 4.660 0.001 0.000 0.277 14 W C 2.320 178.886 176.519 0.080 0.000 1.231 14 W CA 1.344 58.764 57.345 0.123 0.000 1.248 14 W CB -0.805 28.737 29.460 0.137 0.000 1.117 14 W HN 0.009 nan 8.180 nan 0.000 0.568 15 G N 0.860 109.701 108.800 0.068 0.000 2.453 15 G HA2 -0.242 3.718 3.960 0.000 0.000 0.215 15 G HA3 -0.242 3.718 3.960 0.000 0.000 0.215 15 G C 1.406 176.175 174.900 -0.218 0.000 1.201 15 G CA 1.288 46.303 45.100 -0.141 0.000 0.784 15 G HN 0.144 nan 8.290 nan 0.000 0.545 16 L N -0.132 120.995 121.223 -0.159 0.000 1.955 16 L HA -0.055 4.286 4.340 0.000 0.000 0.213 16 L C 2.639 179.454 176.870 -0.093 0.000 1.072 16 L CA 1.913 56.651 54.840 -0.170 0.000 0.755 16 L CB -1.490 40.442 42.059 -0.213 0.000 0.888 16 L HN 0.298 nan 8.230 nan 0.000 0.432 17 F N 1.271 121.141 119.950 -0.135 0.000 2.082 17 F HA -0.266 4.261 4.527 0.000 0.000 0.298 17 F C 2.207 177.880 175.800 -0.213 0.000 1.091 17 F CA 1.793 59.700 58.000 -0.155 0.000 1.230 17 F CB -0.895 37.859 39.000 -0.409 0.000 0.983 17 F HN 0.100 nan 8.300 nan 0.000 0.485 18 G N -0.478 107.878 108.800 -0.741 0.000 2.446 18 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 18 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 18 G C 1.831 176.394 174.900 -0.562 0.000 1.168 18 G CA 1.200 45.764 45.100 -0.895 0.000 0.771 18 G HN 0.716 nan 8.290 nan 0.000 0.551 19 A N 0.781 123.378 122.820 -0.372 0.000 1.898 19 A HA 0.200 4.520 4.320 0.000 0.000 0.216 19 A C 2.702 180.203 177.584 -0.139 0.000 1.181 19 A CA 2.036 53.945 52.037 -0.213 0.000 0.620 19 A CB -1.074 17.823 19.000 -0.171 0.000 0.819 19 A HN 0.540 nan 8.150 nan 0.000 0.442 20 G N -0.321 108.388 108.800 -0.152 0.000 2.459 20 G HA2 -0.028 3.932 3.960 0.000 0.000 0.217 20 G HA3 -0.028 3.932 3.960 0.000 0.000 0.217 20 G C 1.587 176.459 174.900 -0.047 0.000 1.183 20 G CA 1.278 46.348 45.100 -0.050 0.000 0.776 20 G HN 0.738 nan 8.290 nan 0.000 0.552 21 G N 0.364 109.022 108.800 -0.236 0.000 2.450 21 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 21 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 21 G C 1.756 176.588 174.900 -0.114 0.000 1.130 21 G CA 1.465 46.436 45.100 -0.215 0.000 0.760 21 G HN 0.429 nan 8.290 nan 0.000 0.557 22 M N -0.602 118.926 119.600 -0.121 0.000 2.254 22 M HA 0.162 4.642 4.480 0.000 0.000 0.265 22 M C 2.051 178.368 176.300 0.029 0.000 1.066 22 M CA 0.844 56.108 55.300 -0.059 0.000 1.123 22 M CB -0.386 32.165 32.600 -0.081 0.000 1.388 22 M HN 0.456 nan 8.290 nan 0.000 0.425 23 W N 0.399 121.638 121.300 -0.101 0.000 2.441 23 W HA -0.066 4.594 4.660 0.000 0.000 0.302 23 W C 2.173 178.662 176.519 -0.050 0.000 1.191 23 W CA 1.986 59.290 57.345 -0.067 0.000 1.327 23 W CB -1.066 28.346 29.460 -0.080 0.000 1.128 23 W HN 0.465 nan 8.180 nan 0.000 0.522 24 S N 0.806 116.666 115.700 0.266 0.000 2.507 24 S HA -0.005 4.465 4.470 0.000 0.000 0.235 24 S C 1.909 176.532 174.600 0.038 0.000 0.988 24 S CA 1.072 59.370 58.200 0.164 0.000 0.944 24 S CB -0.491 62.798 63.200 0.147 0.000 0.762 24 S HN 0.207 nan 8.310 nan 0.000 0.526 25 A N 1.885 124.706 122.820 0.002 0.000 1.878 25 A HA 0.305 4.625 4.320 0.000 0.000 0.213 25 A C 2.139 179.687 177.584 -0.060 0.000 1.192 25 A CA 0.953 52.977 52.037 -0.023 0.000 0.619 25 A CB -0.524 18.458 19.000 -0.029 0.000 0.837 25 A HN 0.547 nan 8.150 nan 0.000 0.446 26 I N -0.624 119.878 120.570 -0.113 0.000 2.296 26 I HA -0.095 4.075 4.170 0.000 0.000 0.242 26 I C 2.095 178.094 176.117 -0.197 0.000 1.087 26 I CA 1.162 62.367 61.300 -0.158 0.000 1.393 26 I CB -0.170 37.705 38.000 -0.208 0.000 1.093 26 I HN 0.222 nan 8.210 nan 0.000 0.421 27 I N 0.400 120.781 120.570 -0.316 0.000 2.867 27 I HA -0.008 4.162 4.170 0.000 0.000 0.265 27 I C 2.738 178.808 176.117 -0.078 0.000 1.162 27 I CA 0.568 61.705 61.300 -0.271 0.000 1.471 27 I CB -0.366 37.283 38.000 -0.586 0.000 1.123 27 I HN 0.077 nan 8.210 nan 0.000 0.440 28 A N 2.203 125.005 122.820 -0.029 0.000 1.884 28 A HA -0.171 4.149 4.320 0.000 0.000 0.219 28 A C 0.034 177.637 177.584 0.033 0.000 1.197 28 A CA 2.063 54.126 52.037 0.042 0.000 0.637 28 A CB -2.013 17.022 19.000 0.059 0.000 0.827 28 A HN 0.244 nan 8.150 nan 0.000 0.450 29 P HA -0.197 nan 4.420 nan 0.000 0.213 29 P C 1.820 179.130 177.300 0.017 0.000 1.176 29 P CA 1.766 64.873 63.100 0.012 0.000 0.919 29 P CB -0.270 31.429 31.700 -0.003 0.000 0.791 30 V N -1.469 118.449 119.914 0.008 0.000 2.392 30 V HA -0.265 3.855 4.120 0.000 0.000 0.249 30 V C 2.096 178.212 176.094 0.037 0.000 1.059 30 V CA 1.976 64.283 62.300 0.011 0.000 1.051 30 V CB -1.033 30.785 31.823 -0.008 0.000 0.658 30 V HN -0.010 nan 8.190 nan 0.000 0.455 31 M N -0.458 119.182 119.600 0.067 0.000 2.086 31 M HA -0.091 4.389 4.480 0.000 0.000 0.261 31 M C 2.132 178.477 176.300 0.074 0.000 1.067 31 M CA 2.004 57.366 55.300 0.102 0.000 1.116 31 M CB -1.065 31.621 32.600 0.145 0.000 1.348 31 M HN 0.351 nan 8.290 nan 0.000 0.407 32 I N 0.012 120.617 120.570 0.059 0.000 2.208 32 I HA -0.313 3.857 4.170 0.000 0.000 0.245 32 I C 2.374 178.517 176.117 0.044 0.000 1.097 32 I CA 0.745 62.075 61.300 0.049 0.000 1.363 32 I CB -0.686 37.338 38.000 0.040 0.000 1.051 32 I HN 0.237 nan 8.210 nan 0.000 0.413 33 L N 1.336 122.581 121.223 0.037 0.000 1.951 33 L HA -0.246 4.094 4.340 0.000 0.000 0.222 33 L C 2.376 179.269 176.870 0.038 0.000 1.078 33 L CA 2.050 56.910 54.840 0.032 0.000 0.778 33 L CB -0.952 41.120 42.059 0.022 0.000 0.893 33 L HN 0.098 nan 8.230 nan 0.000 0.436 34 L N -1.084 120.160 121.223 0.035 0.000 1.990 34 L HA -0.260 4.080 4.340 0.000 0.000 0.213 34 L C 2.368 179.264 176.870 0.043 0.000 1.072 34 L CA 1.896 56.756 54.840 0.033 0.000 0.755 34 L CB -0.718 41.347 42.059 0.010 0.000 0.889 34 L HN 0.298 nan 8.230 nan 0.000 0.432 35 V N -0.675 119.268 119.914 0.048 0.000 2.346 35 V HA -0.090 4.030 4.120 0.000 0.000 0.244 35 V C 2.471 178.598 176.094 0.055 0.000 1.037 35 V CA 1.805 64.137 62.300 0.053 0.000 1.029 35 V CB -1.308 30.553 31.823 0.065 0.000 0.663 35 V HN 0.539 nan 8.190 nan 0.000 0.454 36 G N -0.906 107.925 108.800 0.052 0.000 2.484 36 G HA2 -0.005 3.955 3.960 0.000 0.000 0.218 36 G HA3 -0.005 3.955 3.960 0.000 0.000 0.218 36 G C 1.429 176.358 174.900 0.048 0.000 1.130 36 G CA 0.902 46.030 45.100 0.047 0.000 0.784 36 G HN 0.508 nan 8.290 nan 0.000 0.543 37 I N -1.202 119.399 120.570 0.052 0.000 3.878 37 I HA 0.229 4.399 4.170 0.000 0.000 0.273 37 I C 2.268 178.427 176.117 0.069 0.000 1.165 37 I CA -0.089 61.242 61.300 0.051 0.000 1.360 37 I CB 0.017 38.041 38.000 0.040 0.000 1.539 37 I HN -0.041 nan 8.210 nan 0.000 0.447 38 L N 0.784 122.055 121.223 0.081 0.000 1.994 38 L HA -0.202 4.138 4.340 0.000 0.000 0.208 38 L C 2.654 179.649 176.870 0.209 0.000 1.071 38 L CA 1.458 56.373 54.840 0.124 0.000 0.745 38 L CB -0.597 41.535 42.059 0.121 0.000 0.892 38 L HN 0.330 nan 8.230 nan 0.000 0.431 39 L N 1.377 122.708 121.223 0.179 0.000 2.017 39 L HA -0.083 4.257 4.340 0.000 0.000 0.208 39 L C -0.285 176.720 176.870 0.224 0.000 1.073 39 L CA 1.980 56.948 54.840 0.213 0.000 0.745 39 L CB -1.906 40.199 42.059 0.077 0.000 0.894 39 L HN 0.090 nan 8.230 nan 0.000 0.432 40 P HA -0.137 nan 4.420 nan 0.000 0.221 40 P C 1.450 178.804 177.300 0.089 0.000 1.150 40 P CA 1.409 64.572 63.100 0.105 0.000 0.800 40 P CB -0.000 31.744 31.700 0.073 0.000 0.787 41 L N -1.425 119.849 121.223 0.084 0.000 2.700 41 L HA 0.360 4.700 4.340 0.000 0.000 0.234 41 L C 1.562 178.431 176.870 -0.000 0.000 1.156 41 L CA 0.348 55.211 54.840 0.038 0.000 0.946 41 L CB -0.913 41.162 42.059 0.026 0.000 1.216 41 L HN 0.030 nan 8.230 nan 0.000 0.493 42 G N 1.315 110.144 108.800 0.049 0.000 2.200 42 G HA2 -0.327 3.633 3.960 0.000 0.000 0.267 42 G HA3 -0.327 3.633 3.960 0.000 0.000 0.267 42 G C 0.412 175.027 174.900 -0.475 0.000 0.993 42 G CA 0.247 45.238 45.100 -0.181 0.000 0.701 42 G HN 0.383 nan 8.290 nan 0.000 0.524 43 L N 0.673 121.825 121.223 -0.119 0.000 2.449 43 L HA 0.525 4.865 4.340 0.000 0.000 0.266 43 L C 0.470 177.342 176.870 0.003 0.000 1.321 43 L CA -0.075 54.701 54.840 -0.106 0.000 1.194 43 L CB -1.055 40.999 42.059 -0.009 0.000 1.384 43 L HN 0.353 nan 8.230 nan 0.000 0.438 44 F N 0.578 120.528 119.950 0.000 0.000 2.741 44 F HA 0.785 5.312 4.527 0.000 0.000 0.311 44 F C -2.884 172.914 175.800 -0.004 0.000 1.149 44 F CA -2.753 55.244 58.000 -0.004 0.000 0.930 44 F CB 0.145 39.142 39.000 -0.004 0.000 1.312 44 F HN -0.132 nan 8.300 nan 0.000 0.450 45 P HA 0.359 nan 4.420 nan 0.000 0.281 45 P C 0.660 178.131 177.300 0.284 0.000 1.252 45 P CA 0.770 63.978 63.100 0.179 0.000 0.778 45 P CB 0.926 32.693 31.700 0.112 0.000 0.895 46 G N 4.411 113.314 108.800 0.172 0.000 2.693 46 G HA2 -0.315 3.646 3.960 0.000 0.000 0.354 46 G HA3 -0.315 3.646 3.960 0.000 0.000 0.354 46 G C 0.158 175.246 174.900 0.313 0.000 1.207 46 G CA 0.765 45.971 45.100 0.177 0.000 0.958 46 G HN 0.626 nan 8.290 nan 0.000 0.560 47 D N 1.761 122.276 120.400 0.192 0.000 2.892 47 D HA 0.532 5.172 4.640 0.000 0.000 0.291 47 D C 1.664 177.954 176.300 -0.017 0.000 1.341 47 D CA 0.619 54.698 54.000 0.132 0.000 0.844 47 D CB 0.365 41.218 40.800 0.089 0.000 1.093 47 D HN 0.541 nan 8.370 nan 0.000 0.480 48 A N 0.178 122.955 122.820 -0.071 0.000 1.855 48 A HA -0.058 4.262 4.320 0.000 0.000 0.215 48 A C 1.631 178.983 177.584 -0.386 0.000 1.191 48 A CA 0.815 52.734 52.037 -0.195 0.000 0.613 48 A CB -0.222 18.698 19.000 -0.133 0.000 0.829 48 A HN 0.320 nan 8.150 nan 0.000 0.442 49 L N 1.263 121.973 121.223 -0.856 0.000 2.978 49 L HA 0.167 4.507 4.340 0.000 0.000 0.239 49 L C 0.432 177.037 176.870 -0.442 0.000 1.293 49 L CA -0.193 54.225 54.840 -0.703 0.000 1.085 49 L CB -0.382 41.148 42.059 -0.882 0.000 1.432 49 L HN 0.416 nan 8.230 nan 0.000 0.512 50 S N -2.360 113.194 115.700 -0.243 0.000 2.578 50 S HA 0.148 4.618 4.470 0.000 0.000 0.283 50 S C 0.957 175.578 174.600 0.034 0.000 1.195 50 S CA -0.614 57.571 58.200 -0.025 0.000 1.050 50 S CB 1.346 64.577 63.200 0.052 0.000 1.012 50 S HN 0.310 nan 8.310 nan 0.000 0.511 51 Y N 2.429 122.725 120.300 -0.006 0.000 2.096 51 Y HA -0.338 4.212 4.550 0.000 0.000 0.276 51 Y C 1.952 177.862 175.900 0.017 0.000 1.209 51 Y CA 2.751 60.858 58.100 0.011 0.000 1.137 51 Y CB -0.552 37.920 38.460 0.020 0.000 0.956 51 Y HN 0.874 nan 8.280 nan 0.000 0.506 52 E N -0.149 120.101 120.200 0.083 0.000 2.023 52 E HA -0.236 4.114 4.350 0.000 0.000 0.196 52 E C 2.434 178.987 176.600 -0.077 0.000 1.003 52 E CA 1.883 58.285 56.400 0.003 0.000 0.809 52 E CB -0.390 29.362 29.700 0.087 0.000 0.755 52 E HN 0.446 nan 8.360 nan 0.000 0.449 53 R N 0.227 120.701 120.500 -0.042 0.000 2.090 53 R HA -0.079 4.261 4.340 0.000 0.000 0.228 53 R C 2.118 178.398 176.300 -0.033 0.000 1.110 53 R CA 0.862 56.941 56.100 -0.034 0.000 0.973 53 R CB -0.137 30.142 30.300 -0.035 0.000 0.869 53 R HN 0.068 nan 8.270 nan 0.000 0.440 54 V N 1.485 121.356 119.914 -0.070 0.000 2.252 54 V HA -0.290 3.830 4.120 0.000 0.000 0.249 54 V C 2.296 178.372 176.094 -0.030 0.000 1.056 54 V CA 1.757 64.040 62.300 -0.027 0.000 1.022 54 V CB -0.533 31.254 31.823 -0.060 0.000 0.641 54 V HN 0.318 nan 8.190 nan 0.000 0.445 55 L N 0.500 121.598 121.223 -0.209 0.000 2.042 55 L HA -0.144 4.196 4.340 0.000 0.000 0.210 55 L C 2.485 179.295 176.870 -0.100 0.000 1.076 55 L CA 2.279 56.983 54.840 -0.227 0.000 0.749 55 L CB -0.963 40.837 42.059 -0.431 0.000 0.893 55 L HN 0.280 nan 8.230 nan 0.000 0.432 56 A N -1.485 121.300 122.820 -0.059 0.000 1.978 56 A HA -0.273 4.047 4.320 0.000 0.000 0.220 56 A C 2.189 179.807 177.584 0.057 0.000 1.170 56 A CA 1.961 53.998 52.037 -0.000 0.000 0.636 56 A CB -0.918 18.091 19.000 0.015 0.000 0.810 56 A HN 0.519 nan 8.150 nan 0.000 0.448 57 F N 0.535 120.455 119.950 -0.051 0.000 2.147 57 F HA 0.234 4.761 4.527 0.000 0.000 0.291 57 F C 2.465 178.263 175.800 -0.003 0.000 1.093 57 F CA 0.709 58.693 58.000 -0.027 0.000 1.263 57 F CB -0.777 38.201 39.000 -0.036 0.000 1.036 57 F HN 0.212 nan 8.300 nan 0.000 0.481 58 A N 0.129 122.820 122.820 -0.215 0.000 1.997 58 A HA -0.287 4.033 4.320 0.000 0.000 0.221 58 A C 2.021 179.475 177.584 -0.217 0.000 1.172 58 A CA 2.216 54.102 52.037 -0.252 0.000 0.645 58 A CB -0.919 18.031 19.000 -0.084 0.000 0.813 58 A HN 0.679 nan 8.150 nan 0.000 0.454 59 Q N 0.112 119.823 119.800 -0.149 0.000 2.360 59 Q HA 0.084 4.424 4.340 0.000 0.000 0.202 59 Q C 0.685 176.642 176.000 -0.071 0.000 0.915 59 Q CA 0.324 56.074 55.803 -0.088 0.000 0.943 59 Q CB 0.151 28.858 28.738 -0.052 0.000 1.064 59 Q HN 0.737 nan 8.270 nan 0.000 0.511 60 S N -0.732 114.892 115.700 -0.126 0.000 2.580 60 S HA 0.073 4.543 4.470 0.000 0.000 0.274 60 S C 0.680 175.279 174.600 -0.002 0.000 1.329 60 S CA -0.792 57.378 58.200 -0.051 0.000 1.036 60 S CB 0.711 63.875 63.200 -0.059 0.000 0.919 60 S HN 0.208 nan 8.310 nan 0.000 0.515 61 F N 2.899 122.802 119.950 -0.078 0.000 2.015 61 F HA -0.181 4.346 4.527 0.000 0.000 0.297 61 F C 2.034 177.806 175.800 -0.046 0.000 1.141 61 F CA 1.665 59.632 58.000 -0.055 0.000 1.192 61 F CB -0.845 38.141 39.000 -0.024 0.000 0.957 61 F HN 0.774 nan 8.300 nan 0.000 0.491 62 I N -0.040 120.478 120.570 -0.086 0.000 2.479 62 I HA -0.286 3.884 4.170 0.000 0.000 0.258 62 I C 2.223 178.270 176.117 -0.116 0.000 1.165 62 I CA 1.673 62.890 61.300 -0.138 0.000 1.422 62 I CB -0.834 37.183 38.000 0.028 0.000 1.087 62 I HN 0.326 nan 8.210 nan 0.000 0.441 63 G N 0.182 108.795 108.800 -0.312 0.000 2.404 63 G HA2 -0.176 3.784 3.960 0.000 0.000 0.213 63 G HA3 -0.176 3.784 3.960 0.000 0.000 0.213 63 G C 1.655 176.390 174.900 -0.276 0.000 1.189 63 G CA 0.360 45.036 45.100 -0.706 0.000 0.796 63 G HN 0.295 nan 8.290 nan 0.000 0.532 64 R N -0.035 120.349 120.500 -0.192 0.000 2.080 64 R HA -0.061 4.279 4.340 0.000 0.000 0.236 64 R C 2.675 178.956 176.300 -0.032 0.000 1.137 64 R CA 1.425 57.475 56.100 -0.083 0.000 0.943 64 R CB -0.895 29.378 30.300 -0.046 0.000 0.846 64 R HN 0.242 nan 8.270 nan 0.000 0.431 65 V N 0.997 120.841 119.914 -0.117 0.000 2.231 65 V HA -0.318 3.802 4.120 0.000 0.000 0.250 65 V C 2.029 178.182 176.094 0.099 0.000 1.058 65 V CA 2.182 64.436 62.300 -0.075 0.000 1.022 65 V CB -0.659 31.000 31.823 -0.273 0.000 0.640 65 V HN 0.236 nan 8.190 nan 0.000 0.445 66 F N -0.107 119.852 119.950 0.015 0.000 2.091 66 F HA -0.221 4.306 4.527 0.000 0.000 0.299 66 F C 2.215 178.108 175.800 0.154 0.000 1.103 66 F CA 1.662 59.758 58.000 0.159 0.000 1.228 66 F CB -0.384 38.763 39.000 0.245 0.000 0.984 66 F HN -0.024 nan 8.300 nan 0.000 0.477 67 L N -0.711 120.586 121.223 0.123 0.000 2.012 67 L HA -0.269 4.071 4.340 0.000 0.000 0.210 67 L C 2.481 179.322 176.870 -0.047 0.000 1.073 67 L CA 1.966 56.821 54.840 0.025 0.000 0.748 67 L CB -1.760 40.358 42.059 0.098 0.000 0.891 67 L HN 0.247 nan 8.230 nan 0.000 0.431 68 F N 0.913 120.778 119.950 -0.142 0.000 2.015 68 F HA -0.300 4.227 4.527 0.000 0.000 0.297 68 F C 2.494 178.138 175.800 -0.259 0.000 1.141 68 F CA 1.769 59.676 58.000 -0.156 0.000 1.192 68 F CB -0.698 38.226 39.000 -0.128 0.000 0.957 68 F HN -0.063 nan 8.300 nan 0.000 0.491 69 L N -0.638 120.290 121.223 -0.493 0.000 1.990 69 L HA -0.296 4.044 4.340 0.000 0.000 0.213 69 L C 2.558 178.866 176.870 -0.937 0.000 1.072 69 L CA 1.839 56.132 54.840 -0.910 0.000 0.755 69 L CB -0.889 40.466 42.059 -1.172 0.000 0.889 69 L HN 0.326 nan 8.230 nan 0.000 0.432 70 M N 0.147 119.332 119.600 -0.692 0.000 2.108 70 M HA -0.242 4.238 4.480 0.000 0.000 0.257 70 M C 1.947 178.102 176.300 -0.242 0.000 1.071 70 M CA 1.961 57.058 55.300 -0.340 0.000 1.093 70 M CB -0.353 31.993 32.600 -0.423 0.000 1.345 70 M HN 0.142 nan 8.290 nan 0.000 0.403 71 I N -2.260 118.145 120.570 -0.274 0.000 2.364 71 I HA -0.158 4.012 4.170 0.000 0.000 0.241 71 I C 2.071 178.037 176.117 -0.252 0.000 1.082 71 I CA 0.541 61.725 61.300 -0.194 0.000 1.401 71 I CB -0.570 37.348 38.000 -0.137 0.000 1.126 71 I HN 0.016 nan 8.210 nan 0.000 0.429 72 V N 1.448 121.127 119.914 -0.392 0.000 2.233 72 V HA -0.298 3.822 4.120 0.000 0.000 0.247 72 V C 2.472 178.442 176.094 -0.206 0.000 1.050 72 V CA 1.783 63.857 62.300 -0.377 0.000 1.010 72 V CB -0.585 30.798 31.823 -0.733 0.000 0.637 72 V HN 0.335 nan 8.190 nan 0.000 0.444 73 L N -0.096 120.920 121.223 -0.345 0.000 1.963 73 L HA -0.196 4.144 4.340 0.000 0.000 0.220 73 L C 0.321 177.162 176.870 -0.048 0.000 1.076 73 L CA 2.563 57.264 54.840 -0.232 0.000 0.772 73 L CB -1.994 39.698 42.059 -0.611 0.000 0.892 73 L HN 0.356 nan 8.230 nan 0.000 0.435 74 P HA -0.224 nan 4.420 nan 0.000 0.216 74 P C 1.863 179.184 177.300 0.035 0.000 1.154 74 P CA 1.542 64.659 63.100 0.028 0.000 0.865 74 P CB -0.051 31.667 31.700 0.030 0.000 0.789 75 L N -2.423 118.763 121.223 -0.061 0.000 1.978 75 L HA -0.215 4.125 4.340 0.000 0.000 0.218 75 L C 2.510 179.319 176.870 -0.101 0.000 1.075 75 L CA 2.002 56.745 54.840 -0.162 0.000 0.767 75 L CB -1.325 40.506 42.059 -0.379 0.000 0.890 75 L HN 0.050 nan 8.230 nan 0.000 0.434 76 W N -0.935 120.399 121.300 0.056 0.000 2.392 76 W HA -0.191 4.469 4.660 0.000 0.000 0.279 76 W C 2.863 179.532 176.519 0.250 0.000 1.225 76 W CA 0.803 58.236 57.345 0.147 0.000 1.233 76 W CB -0.639 28.874 29.460 0.088 0.000 1.122 76 W HN 0.394 nan 8.180 nan 0.000 0.561 77 C N -0.170 119.364 119.300 0.390 0.000 2.522 77 C HA 0.201 4.661 4.460 0.000 0.000 0.280 77 C C 2.805 178.102 174.990 0.511 0.000 1.303 77 C CA 1.410 60.729 59.018 0.502 0.000 1.709 77 C CB -1.289 26.580 27.740 0.215 0.000 2.071 77 C HN 0.342 nan 8.230 nan 0.000 0.492 78 G N 0.977 109.948 108.800 0.286 0.000 2.484 78 G HA2 -0.097 3.863 3.960 0.000 0.000 0.215 78 G HA3 -0.097 3.863 3.960 0.000 0.000 0.215 78 G C 1.655 176.666 174.900 0.184 0.000 1.219 78 G CA 0.989 46.212 45.100 0.205 0.000 0.791 78 G HN 0.575 nan 8.290 nan 0.000 0.550 79 L N 0.051 121.352 121.223 0.131 0.000 2.137 79 L HA -0.209 4.131 4.340 0.000 0.000 0.213 79 L C 2.626 179.593 176.870 0.162 0.000 1.085 79 L CA 1.708 56.619 54.840 0.117 0.000 0.760 79 L CB -0.381 41.662 42.059 -0.027 0.000 0.893 79 L HN 0.444 nan 8.230 nan 0.000 0.434 80 H N 0.127 119.276 119.070 0.131 0.000 2.253 80 H HA -0.177 4.379 4.556 0.000 0.000 0.296 80 H C 2.410 177.755 175.328 0.029 0.000 1.074 80 H CA 2.069 58.179 56.048 0.104 0.000 1.263 80 H CB 0.009 29.891 29.762 0.200 0.000 1.363 80 H HN 0.062 nan 8.280 nan 0.000 0.489 81 R N -0.305 120.181 120.500 -0.023 0.000 2.115 81 R HA -0.225 4.115 4.340 0.000 0.000 0.239 81 R C 2.644 178.890 176.300 -0.091 0.000 1.133 81 R CA 2.350 58.382 56.100 -0.115 0.000 0.935 81 R CB -0.440 29.881 30.300 0.035 0.000 0.853 81 R HN 0.431 nan 8.270 nan 0.000 0.433 82 M N -0.812 118.791 119.600 0.005 0.000 2.146 82 M HA -0.279 4.201 4.480 0.000 0.000 0.256 82 M C 2.264 178.394 176.300 -0.283 0.000 1.075 82 M CA 1.887 57.202 55.300 0.025 0.000 1.082 82 M CB -0.631 32.116 32.600 0.244 0.000 1.355 82 M HN 0.313 nan 8.290 nan 0.000 0.402 83 H N -0.372 118.336 119.070 -0.604 0.000 2.326 83 H HA -0.125 4.431 4.556 0.000 0.000 0.301 83 H C 1.679 176.588 175.328 -0.698 0.000 1.081 83 H CA 2.127 57.484 56.048 -1.153 0.000 1.334 83 H CB -0.222 28.991 29.762 -0.915 0.000 1.385 83 H HN 0.398 nan 8.280 nan 0.000 0.504 84 H N -0.473 118.199 119.070 -0.663 0.000 2.495 84 H HA 0.209 4.765 4.556 0.000 0.000 0.287 84 H C 2.171 177.304 175.328 -0.325 0.000 1.033 84 H CA 0.887 56.632 56.048 -0.505 0.000 1.307 84 H CB -0.282 29.253 29.762 -0.378 0.000 1.401 84 H HN 0.528 nan 8.280 nan 0.000 0.555 85 A N 0.529 123.232 122.820 -0.194 0.000 1.948 85 A HA -0.285 4.035 4.320 0.000 0.000 0.220 85 A C 2.033 179.532 177.584 -0.140 0.000 1.177 85 A CA 1.962 53.925 52.037 -0.122 0.000 0.636 85 A CB -0.461 18.485 19.000 -0.089 0.000 0.815 85 A HN 0.209 nan 8.150 nan 0.000 0.449 86 M N -1.060 118.387 119.600 -0.254 0.000 2.180 86 M HA -0.150 4.330 4.480 0.000 0.000 0.260 86 M C 2.098 178.297 176.300 -0.169 0.000 1.071 86 M CA 1.883 57.049 55.300 -0.224 0.000 1.096 86 M CB -1.436 30.961 32.600 -0.338 0.000 1.276 86 M HN 0.544 nan 8.290 nan 0.000 0.426 87 H N 0.189 119.113 119.070 -0.244 0.000 2.292 87 H HA -0.203 4.353 4.556 0.000 0.000 0.292 87 H C 1.843 177.111 175.328 -0.100 0.000 1.100 87 H CA 2.377 58.322 56.048 -0.171 0.000 1.238 87 H CB -0.551 29.070 29.762 -0.235 0.000 1.355 87 H HN 0.408 nan 8.280 nan 0.000 0.484 88 D N 0.144 120.577 120.400 0.055 0.000 2.133 88 D HA -0.143 4.497 4.640 0.000 0.000 0.192 88 D C 2.071 178.375 176.300 0.006 0.000 1.001 88 D CA 0.906 54.919 54.000 0.022 0.000 0.844 88 D CB -0.195 40.604 40.800 -0.001 0.000 0.944 88 D HN 0.253 nan 8.370 nan 0.000 0.447 89 L N -0.371 120.841 121.223 -0.019 0.000 2.611 89 L HA 0.147 4.487 4.340 0.000 0.000 0.229 89 L C 0.183 177.030 176.870 -0.039 0.000 1.137 89 L CA 0.103 54.927 54.840 -0.028 0.000 0.901 89 L CB 0.059 42.097 42.059 -0.036 0.000 1.098 89 L HN 0.014 nan 8.230 nan 0.000 0.456 90 K N 0.591 120.974 120.400 -0.029 0.000 3.071 90 K HA -0.185 4.135 4.320 0.000 0.000 0.265 90 K C -0.250 176.315 176.600 -0.058 0.000 1.060 90 K CA 0.487 56.760 56.287 -0.023 0.000 0.767 90 K CB -1.429 31.066 32.500 -0.008 0.000 1.241 90 K HN 0.291 nan 8.250 nan 0.000 0.486 91 I N 1.350 121.879 120.570 -0.069 0.000 2.331 91 I HA 0.115 4.285 4.170 0.000 0.000 0.292 91 I C 0.730 176.870 176.117 0.037 0.000 0.998 91 I CA -0.601 60.653 61.300 -0.076 0.000 1.267 91 I CB 0.844 38.805 38.000 -0.065 0.000 1.386 91 I HN 0.113 nan 8.210 nan 0.000 0.476 92 H N 5.394 124.408 119.070 -0.094 0.000 2.668 92 H HA 0.406 4.962 4.556 0.000 0.000 0.303 92 H C -0.788 174.518 175.328 -0.037 0.000 1.074 92 H CA -0.848 55.148 56.048 -0.086 0.000 1.406 92 H CB 1.306 31.030 29.762 -0.064 0.000 1.442 92 H HN 0.233 nan 8.280 nan 0.000 0.482 93 V N 5.789 125.759 119.914 0.093 0.000 2.447 93 V HA 0.152 4.272 4.120 0.000 0.000 0.292 93 V C -2.177 173.980 176.094 0.105 0.000 1.021 93 V CA -1.933 60.437 62.300 0.117 0.000 0.850 93 V CB 1.432 33.374 31.823 0.197 0.000 1.005 93 V HN 0.723 nan 8.190 nan 0.000 0.426 94 P HA 0.161 nan 4.420 nan 0.000 0.257 94 P C 0.552 177.905 177.300 0.088 0.000 1.189 94 P CA 0.746 63.881 63.100 0.058 0.000 0.780 94 P CB 0.304 32.025 31.700 0.034 0.000 0.772 95 A N 3.809 126.684 122.820 0.092 0.000 2.687 95 A HA -0.180 4.140 4.320 0.000 0.000 0.299 95 A C 1.910 179.657 177.584 0.272 0.000 1.497 95 A CA 0.969 53.100 52.037 0.157 0.000 0.751 95 A CB -2.066 16.963 19.000 0.049 0.000 1.048 95 A HN 0.664 nan 8.150 nan 0.000 0.464 96 G N -0.242 108.720 108.800 0.271 0.000 2.475 96 G HA2 -0.296 3.664 3.960 0.000 0.000 0.220 96 G HA3 -0.296 3.664 3.960 0.000 0.000 0.220 96 G C 1.301 176.414 174.900 0.356 0.000 1.125 96 G CA 1.610 46.959 45.100 0.414 0.000 0.755 96 G HN 0.986 nan 8.290 nan 0.000 0.565 97 K N -0.616 119.928 120.400 0.241 0.000 2.034 97 K HA -0.206 4.114 4.320 0.000 0.000 0.214 97 K C 2.186 178.840 176.600 0.090 0.000 1.051 97 K CA 1.931 58.215 56.287 -0.006 0.000 0.931 97 K CB -0.342 32.306 32.500 0.246 0.000 0.715 97 K HN 0.429 nan 8.250 nan 0.000 0.446 98 W N 0.366 121.721 121.300 0.092 0.000 2.379 98 W HA -0.092 4.568 4.660 -0.000 0.000 0.307 98 W C 2.130 178.678 176.519 0.049 0.000 1.200 98 W CA 0.637 58.040 57.345 0.097 0.000 1.297 98 W CB -0.868 28.637 29.460 0.075 0.000 1.140 98 W HN -0.101 nan 8.180 nan 0.000 0.507 99 V N 0.071 120.135 119.914 0.250 0.000 2.233 99 V HA -0.330 3.790 4.120 0.000 0.000 0.247 99 V C 1.976 177.970 176.094 -0.168 0.000 1.050 99 V CA 1.874 64.192 62.300 0.029 0.000 1.010 99 V CB -1.217 30.591 31.823 -0.026 0.000 0.637 99 V HN -0.010 nan 8.190 nan 0.000 0.444 100 F N -0.759 119.090 119.950 -0.168 0.000 2.022 100 F HA -0.110 4.417 4.527 0.000 0.000 0.293 100 F C 2.389 177.991 175.800 -0.330 0.000 1.142 100 F CA 1.862 59.680 58.000 -0.303 0.000 1.177 100 F CB -1.251 37.467 39.000 -0.470 0.000 0.982 100 F HN 0.044 nan 8.300 nan 0.000 0.473 101 Y N 0.202 120.465 120.300 -0.062 0.000 2.114 101 Y HA -0.224 4.326 4.550 0.000 0.000 0.282 101 Y C 2.735 178.591 175.900 -0.073 0.000 1.165 101 Y CA 0.943 58.997 58.100 -0.077 0.000 1.148 101 Y CB -1.253 37.085 38.460 -0.203 0.000 0.972 101 Y HN 0.122 nan 8.280 nan 0.000 0.504 102 G N 0.318 109.160 108.800 0.069 0.000 2.553 102 G HA2 -0.335 3.625 3.960 0.000 0.000 0.218 102 G HA3 -0.335 3.625 3.960 0.000 0.000 0.218 102 G C 1.684 176.573 174.900 -0.018 0.000 1.195 102 G CA 1.322 46.452 45.100 0.050 0.000 0.779 102 G HN 0.403 nan 8.290 nan 0.000 0.577 103 L N 0.596 121.764 121.223 -0.091 0.000 2.051 103 L HA -0.181 4.159 4.340 0.000 0.000 0.214 103 L C 3.340 180.076 176.870 -0.223 0.000 1.076 103 L CA 1.734 56.482 54.840 -0.153 0.000 0.758 103 L CB -0.318 41.606 42.059 -0.224 0.000 0.890 103 L HN 0.338 nan 8.230 nan 0.000 0.433 104 A N -0.518 122.093 122.820 -0.349 0.000 1.858 104 A HA -0.226 4.094 4.320 0.000 0.000 0.216 104 A C 2.427 179.670 177.584 -0.569 0.000 1.190 104 A CA 1.851 53.424 52.037 -0.773 0.000 0.617 104 A CB -1.022 17.132 19.000 -1.410 0.000 0.827 104 A HN 0.541 nan 8.150 nan 0.000 0.443 105 A N -0.321 122.428 122.820 -0.118 0.000 1.978 105 A HA -0.101 4.219 4.320 0.000 0.000 0.220 105 A C 2.104 179.756 177.584 0.112 0.000 1.170 105 A CA 1.562 53.749 52.037 0.251 0.000 0.636 105 A CB -0.631 18.545 19.000 0.294 0.000 0.810 105 A HN 0.539 nan 8.150 nan 0.000 0.448 106 I N -0.422 120.156 120.570 0.013 0.000 2.163 106 I HA -0.243 3.927 4.170 0.000 0.000 0.240 106 I C 2.160 178.279 176.117 0.004 0.000 1.081 106 I CA 1.262 62.569 61.300 0.012 0.000 1.353 106 I CB -0.346 37.646 38.000 -0.015 0.000 1.054 106 I HN 0.289 nan 8.210 nan 0.000 0.407 107 L N -0.265 120.925 121.223 -0.055 0.000 2.291 107 L HA -0.108 4.232 4.340 0.000 0.000 0.214 107 L C 2.492 179.368 176.870 0.010 0.000 1.120 107 L CA 0.798 55.609 54.840 -0.049 0.000 0.799 107 L CB -1.149 40.839 42.059 -0.118 0.000 0.925 107 L HN 0.224 nan 8.230 nan 0.000 0.446 108 T N 0.213 114.797 114.554 0.050 0.000 2.622 108 T HA -0.184 4.166 4.350 0.000 0.000 0.266 108 T C 2.057 176.913 174.700 0.260 0.000 1.047 108 T CA 1.759 63.984 62.100 0.208 0.000 1.159 108 T CB -0.290 68.796 68.868 0.363 0.000 0.863 108 T HN 0.089 nan 8.240 nan 0.000 0.422 109 V N 1.152 121.172 119.914 0.178 0.000 2.343 109 V HA -0.142 3.978 4.120 0.000 0.000 0.247 109 V C 2.661 178.814 176.094 0.098 0.000 1.051 109 V CA 1.261 63.639 62.300 0.130 0.000 1.036 109 V CB -0.744 31.135 31.823 0.094 0.000 0.654 109 V HN 0.309 nan 8.190 nan 0.000 0.451 110 V N -0.082 119.880 119.914 0.080 0.000 2.261 110 V HA -0.282 3.838 4.120 0.000 0.000 0.246 110 V C 2.594 178.732 176.094 0.075 0.000 1.047 110 V CA 2.713 65.046 62.300 0.056 0.000 1.015 110 V CB -1.120 30.722 31.823 0.031 0.000 0.642 110 V HN 0.598 nan 8.190 nan 0.000 0.446 111 T N 0.523 115.142 114.554 0.108 0.000 2.684 111 T HA -0.229 4.121 4.350 0.000 0.000 0.267 111 T C 1.908 176.725 174.700 0.196 0.000 1.036 111 T CA 1.936 64.127 62.100 0.152 0.000 1.148 111 T CB -0.426 68.545 68.868 0.171 0.000 0.863 111 T HN 0.274 nan 8.240 nan 0.000 0.436 112 L N 0.835 122.191 121.223 0.221 0.000 2.013 112 L HA -0.045 4.296 4.340 0.000 0.000 0.212 112 L C 2.207 179.064 176.870 -0.021 0.000 1.073 112 L CA 1.580 56.418 54.840 -0.003 0.000 0.753 112 L CB -0.580 41.455 42.059 -0.041 0.000 0.890 112 L HN 0.290 nan 8.230 nan 0.000 0.432 113 I N -0.983 119.599 120.570 0.021 0.000 2.226 113 I HA -0.243 3.927 4.170 0.000 0.000 0.245 113 I C 2.440 178.564 176.117 0.011 0.000 1.100 113 I CA 1.251 62.556 61.300 0.008 0.000 1.374 113 I CB -0.987 37.024 38.000 0.019 0.000 1.057 113 I HN 0.453 nan 8.210 nan 0.000 0.413 114 G N 0.861 109.679 108.800 0.030 0.000 2.553 114 G HA2 -0.283 3.678 3.960 0.000 0.000 0.218 114 G HA3 -0.283 3.678 3.960 0.000 0.000 0.218 114 G C 1.612 176.523 174.900 0.019 0.000 1.195 114 G CA 1.760 46.879 45.100 0.032 0.000 0.779 114 G HN 0.405 nan 8.290 nan 0.000 0.577 115 V N -0.128 119.795 119.914 0.015 0.000 3.052 115 V HA 0.025 4.145 4.120 0.000 0.000 0.254 115 V C 2.871 178.942 176.094 -0.037 0.000 1.100 115 V CA 1.290 63.584 62.300 -0.009 0.000 1.112 115 V CB -0.369 31.453 31.823 -0.002 0.000 0.738 115 V HN 0.405 nan 8.190 nan 0.000 0.469 116 V N 0.713 120.593 119.914 -0.056 0.000 2.626 116 V HA -0.147 3.973 4.120 0.000 0.000 0.252 116 V C 2.609 178.685 176.094 -0.031 0.000 1.067 116 V CA 2.435 64.700 62.300 -0.059 0.000 1.081 116 V CB -1.745 30.033 31.823 -0.075 0.000 0.686 116 V HN 0.702 nan 8.190 nan 0.000 0.468 117 T N -0.279 114.264 114.554 -0.019 0.000 2.809 117 T HA 0.270 4.620 4.350 0.000 0.000 0.260 117 T C 0.843 175.539 174.700 -0.007 0.000 1.039 117 T CA 1.342 63.437 62.100 -0.009 0.000 1.141 117 T CB -0.461 68.407 68.868 -0.000 0.000 0.869 117 T HN 1.022 nan 8.240 nan 0.000 0.437 118 I N 0.000 120.566 120.570 -0.007 0.000 2.984 118 I HA 0.000 4.170 4.170 0.000 0.000 0.288 118 I CA 0.000 61.294 61.300 -0.011 0.000 1.566 118 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494